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{
"id": "mp-1078012",
"created_at": "2022-09-04T14:47:30.288383Z",
"structure_string": "Cr3 Te4\n1.0\n2.007157 7.022288 0.000000\n-2.007157 7.022288 0.000000\n0.000000 3.303198 6.153016\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.260703 0.260703 0.720193 Cr\n0.739297 0.739297 0.279807 Cr\n0.366119 0.366119 0.975283 Te\n0.633881 0.633881 0.024717 Te\n0.120574 0.120574 0.549545 Te\n0.879426 0.879426 0.450455 Te\n",
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],
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"volume": 173.45148457895257,
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"formula_full": "Cr3 Te4",
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{
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"structure_string": "Cd1 As1 Pt5\n1.0\n4.027072 0.000000 0.000000\n0.000000 4.027072 0.000000\n0.000000 0.000000 7.254114\nCd As Pt\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.713056 Pt\n0.000000 0.500000 0.713056 Pt\n0.500000 0.000000 0.286944 Pt\n0.000000 0.500000 0.286944 Pt\n",
"nsites": 7,
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"elements": [
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"volume": 117.6422074843706,
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"formula_full": "Cd1 As1 Pt5",
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"band_gap": 0.0,
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"total_magnetization": 5.21e-05,
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"updated_at": "2021-11-28T01:38:14.999000Z",
"spacegroup": 123
},
{
"id": "mp-30587",
"created_at": "2022-09-04T14:47:30.327038Z",
"structure_string": "Mg1 In1 Cu4\n1.0\n0.000000 3.532298 3.532298\n3.532298 0.000000 3.532298\n3.532298 3.532298 0.000000\nMg In Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 In\n0.374660 0.374660 0.374660 Cu\n0.876020 0.374660 0.374660 Cu\n0.374660 0.876020 0.374660 Cu\n0.374660 0.374660 0.876020 Cu\n",
"nsites": 6,
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"elements": [
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"In",
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],
"chemical_system": "Cu-In-Mg",
"density": 7.409327159327277,
"density_atomic": 0.06806898088126506,
"volume": 88.14587676089928,
"volume_molar": 8.847114621129139,
"formula_full": "Mg1 In1 Cu4",
"formula_reduced": "MgInCu4",
"formula_anonymous": "ABC4",
"energy": -21.40715259,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -21.40715259,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:11.940000Z",
"spacegroup": 216
},
{
"id": "mp-977446",
"created_at": "2022-09-04T14:47:40.125890Z",
"structure_string": "Nd2 V2 Ge6\n1.0\n3.131901 -5.424612 0.000000\n3.131901 5.424612 0.000000\n0.000000 0.000000 5.625828\nNd V Ge\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.194367 0.388733 0.250000 Ge\n0.194367 0.805633 0.250000 Ge\n0.611267 0.805633 0.250000 Ge\n0.388733 0.194367 0.750000 Ge\n0.805633 0.194367 0.750000 Ge\n0.805633 0.611267 0.750000 Ge\n",
"nsites": 10,
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"elements": [
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"V",
"Ge"
],
"chemical_system": "Ge-Nd-V",
"density": 7.1770308984071285,
"density_atomic": 0.05231266537806297,
"volume": 191.15829651825473,
"volume_molar": 11.511821690747478,
"formula_full": "Nd2 V2 Ge6",
"formula_reduced": "NdVGe3",
"formula_anonymous": "ABC3",
"energy": -60.46551214,
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"band_gap": 0.0,
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"total_magnetization": 7.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.045000Z",
"spacegroup": 194
},
{
"id": "mp-1105911",
"created_at": "2022-09-04T14:47:28.612147Z",
"structure_string": "Ti4 Pd12\n1.0\n2.781788 -4.818198 0.000000\n2.781788 4.818198 0.000000\n0.000000 0.000000 9.061783\nTi Pd\n4 12\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.833801 0.667603 0.250000 Pd\n0.332397 0.166199 0.250000 Pd\n0.833801 0.166199 0.250000 Pd\n0.166199 0.332397 0.750000 Pd\n0.667603 0.833801 0.750000 Pd\n0.166199 0.833801 0.750000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 10.0385985803606,
"density_atomic": 0.06586696560586311,
"volume": 242.9138772801729,
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"formula_full": "Ti4 Pd12",
"formula_reduced": "TiPd3",
"formula_anonymous": "AB3",
"energy": -104.13498806,
"energy_per_atom": -6.50843675375,
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"band_gap": 0.0,
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"total_magnetization": 0.0347623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.042000Z",
"spacegroup": 194
},
{
"id": "mp-1797",
"created_at": "2022-09-04T14:47:28.635319Z",
"structure_string": "Mn1 Ni1\n1.0\n2.948657 0.000000 0.000000\n0.000000 2.948657 0.000000\n0.000000 0.000000 2.844698\nMn Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni",
"density": 7.628917991055061,
"density_atomic": 0.08086215572548024,
"volume": 24.7334489422941,
"volume_molar": 7.44741555053841,
"formula_full": "Mn1 Ni1",
"formula_reduced": "MnNi",
"formula_anonymous": "AB",
"energy": -15.0225095,
"energy_per_atom": -7.51125475,
"energy_above_hull": null,
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"energy_uncorrected": -15.0225095,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3657971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.529000Z",
"spacegroup": 123
},
{
"id": "mp-1106325",
"created_at": "2022-09-04T14:47:28.653205Z",
"structure_string": "Ca1 Cu3 Pt4 O12\n1.0\n-3.808434 3.808434 3.808434\n3.808434 -3.808434 3.808434\n3.808434 3.808434 -3.808434\nCa Cu Pt O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.693427 0.833701 0.527128 O\n0.693427 0.166299 0.859726 O\n0.306573 0.833701 0.140274 O\n0.306573 0.166299 0.472872 O\n0.833701 0.527128 0.693427 O\n0.166299 0.859726 0.693427 O\n0.833701 0.140274 0.306573 O\n0.166299 0.472872 0.306573 O\n0.527128 0.693427 0.833701 O\n0.859726 0.693427 0.166299 O\n0.140274 0.306573 0.833701 O\n0.472872 0.306573 0.166299 O\n",
"nsites": 20,
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"elements": [
"Ca",
"Cu",
"Pt",
"O"
],
"chemical_system": "Ca-Cu-O-Pt",
"density": 9.041315103663004,
"density_atomic": 0.09051711495463625,
"volume": 220.95268955515476,
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"formula_full": "Ca1 Cu3 Pt4 O12",
"formula_reduced": "CaCu3(PtO3)4",
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"energy": -120.89592317,
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"updated_at": "2021-11-28T01:38:09.591000Z",
"spacegroup": 204
},
{
"id": "mp-849790",
"created_at": "2022-09-04T14:47:29.848741Z",
"structure_string": "Si4 H84 C24 N8 O4 F20\n1.0\n13.616020 0.000000 0.000000\n0.000000 7.958504 0.000000\n0.000000 1.286997 11.070634\nSi H C N O F\n4 84 24 8 4 20\ndirect\n0.429471 0.685150 0.808253 Si\n0.070529 0.685150 0.308253 Si\n0.929471 0.314850 0.691747 Si\n0.570529 0.314850 0.191747 Si\n0.601440 0.975198 0.630294 H\n0.544536 0.926116 0.849126 H\n0.209539 0.894220 0.894369 H\n0.948051 0.901046 0.822014 H\n0.482508 0.843638 0.982240 H\n0.898560 0.975198 0.130294 H\n0.818823 0.926853 0.517746 H\n0.382937 0.892323 0.510515 H\n0.955464 0.926116 0.349126 H\n0.290461 0.894220 0.394369 H\n0.715222 0.831360 0.820813 H\n0.551949 0.901046 0.322014 H\n0.950700 0.770563 0.964731 H\n0.017492 0.843638 0.482240 H\n0.681177 0.926853 0.017746 H\n0.101658 0.771900 0.769510 H\n0.892111 0.794167 0.624134 H\n0.117063 0.892323 0.010515 H\n0.242080 0.762585 0.672445 H\n0.784778 0.831360 0.320813 H\n0.549300 0.770563 0.464731 H\n0.162195 0.737069 0.574290 H\n0.775212 0.720754 0.580487 H\n0.937819 0.674206 0.826788 H\n0.398342 0.771900 0.269510 H\n0.607889 0.794167 0.124134 H\n0.257920 0.762585 0.172445 H\n0.649451 0.652039 0.776576 H\n0.594870 0.595363 0.982900 H\n0.745721 0.619939 0.885725 H\n0.337805 0.737069 0.074290 H\n0.724788 0.720754 0.080487 H\n0.562181 0.674206 0.326788 H\n0.194453 0.587628 0.901076 H\n0.850549 0.652039 0.276576 H\n0.905130 0.595363 0.482900 H\n0.754279 0.619939 0.385725 H\n0.398156 0.587057 0.515885 H\n0.305547 0.587628 0.401076 H\n0.075510 0.496244 0.877743 H\n0.575510 0.503756 0.622257 H\n0.101844 0.587057 0.015885 H\n0.898156 0.412943 0.984115 H\n0.424490 0.496244 0.377743 H\n0.924490 0.503756 0.122257 H\n0.694453 0.412372 0.598924 H\n0.601844 0.412943 0.484115 H\n0.245721 0.380061 0.614275 H\n0.094870 0.404637 0.517100 H\n0.149451 0.347961 0.723424 H\n0.805547 0.412372 0.098924 H\n0.437819 0.325794 0.673212 H\n0.275212 0.279246 0.919513 H\n0.662195 0.262931 0.925710 H\n0.254279 0.380061 0.114275 H\n0.405130 0.404637 0.017100 H\n0.350549 0.347961 0.223424 H\n0.742080 0.237415 0.827555 H\n0.392111 0.205833 0.875866 H\n0.601658 0.228100 0.730490 H\n0.062181 0.325794 0.173212 H\n0.224788 0.279246 0.419513 H\n0.837805 0.262931 0.425710 H\n0.450700 0.229437 0.535269 H\n0.215222 0.168640 0.679187 H\n0.757920 0.237415 0.327555 H\n0.882937 0.107677 0.989485 H\n0.107889 0.205833 0.375866 H\n0.898342 0.228100 0.230490 H\n0.318823 0.073147 0.982254 H\n0.982508 0.156362 0.517760 H\n0.049300 0.229437 0.035269 H\n0.448051 0.098954 0.677986 H\n0.284778 0.168640 0.179187 H\n0.709539 0.105780 0.605631 H\n0.044536 0.073884 0.650874 H\n0.617063 0.107677 0.489485 H\n0.181177 0.073147 0.482254 H\n0.101440 0.024802 0.869706 H\n0.517492 0.156362 0.017760 H\n0.051949 0.098954 0.177986 H\n0.790461 0.105780 0.105631 H\n0.455464 0.073884 0.150874 H\n0.398560 0.024802 0.369706 H\n0.130855 0.904566 0.912925 C\n0.369145 0.904566 0.412925 C\n0.520855 0.808343 0.902393 C\n0.970842 0.778470 0.868913 C\n0.839615 0.796504 0.549846 C\n0.979145 0.808343 0.402393 C\n0.686437 0.704671 0.850694 C\n0.529158 0.778470 0.368913 C\n0.660385 0.796504 0.049846 C\n0.813563 0.704671 0.350694 C\n0.115358 0.595135 0.918360 C\n0.384642 0.595135 0.418360 C\n0.615358 0.404865 0.581640 C\n0.884642 0.404865 0.081640 C\n0.186437 0.295329 0.649306 C\n0.339615 0.203496 0.950154 C\n0.470842 0.221530 0.631087 C\n0.313563 0.295329 0.149306 C\n0.020855 0.191657 0.597607 C\n0.160385 0.203496 0.450154 C\n0.029158 0.221530 0.131087 C\n0.479145 0.191657 0.097607 C\n0.630855 0.095434 0.587075 C\n0.869145 0.095434 0.087075 C\n0.079784 0.763209 0.861177 N\n0.613426 0.718624 0.948697 N\n0.420216 0.763209 0.361177 N\n0.886574 0.718624 0.448697 N\n0.113426 0.281376 0.551303 N\n0.579784 0.236791 0.638823 N\n0.386574 0.281376 0.051303 N\n0.920216 0.236791 0.138823 N\n0.177278 0.803018 0.641630 O\n0.322722 0.803018 0.141630 O\n0.677278 0.196982 0.858370 O\n0.822722 0.196982 0.358370 O\n0.360430 0.868373 0.782316 F\n0.139570 0.868373 0.282316 F\n0.495124 0.738016 0.675401 F\n0.358328 0.623146 0.941171 F\n0.004876 0.738016 0.175401 F\n0.343394 0.584810 0.727329 F\n0.141672 0.623146 0.441171 F\n0.493325 0.496622 0.837123 F\n0.156606 0.584810 0.227329 F\n0.993325 0.503378 0.662877 F\n0.006675 0.496622 0.337123 F\n0.843394 0.415190 0.772671 F\n0.506675 0.503378 0.162877 F\n0.858328 0.376854 0.558829 F\n0.656606 0.415190 0.272671 F\n0.995124 0.261984 0.824599 F\n0.641672 0.376854 0.058829 F\n0.504876 0.261984 0.324599 F\n0.860430 0.131627 0.717684 F\n0.639570 0.131627 0.217684 F\n",
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"elements": [
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"C",
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],
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"density_atomic": 0.12003513341468279,
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"volume_molar": 5.016981769158735,
"formula_full": "Si4 H84 C24 N8 O4 F20",
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"spacegroup": 14
},
{
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{
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}